#------------------------------------------------------------------------------
#$Date: 2017-10-13 03:48:21 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201957 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/14/2011484.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2011484
loop_
_publ_author_name
'Kim, Jong Seung'
'Lee, Won Ku'
'Rim, Jeong Ah'
'Jensen, William P.'
'Lee, Jin-Ho'
'Kim, Moon-Jib'
'Kim, Jin-Gyu'
'Suh, Il-Hwan'
_publ_section_title
25,27-(6-Tosyl-3,9-dioxa-6-azaundecane-1,11-diyldioxy)-26,28-(3,6,9-trioxaundecane-1,11-diyldioxy)calix[4]arene
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1369
_journal_page_last               1371
_journal_paper_doi               10.1107/S0108270100010921
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'C51 H59 N O11 S'
_chemical_formula_weight         894.05
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.340(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.547(2)
_cell_length_b                   10.922(3)
_cell_length_c                   19.4876(18)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    289(2)
_cell_measurement_theta_max      13.44
_cell_measurement_theta_min      11.45
_cell_volume                     4601.7(14)
_computing_cell_refinement       'CAD4 Express'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELX86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      289(2)
_diffrn_measured_fraction_theta_full .994
_diffrn_measured_fraction_theta_max .994
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'non-profiled omega/2theta scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .0469
_diffrn_reflns_av_sigmaI/netI    .1195
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            8225
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.09
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .133
_exptl_absorpt_correction_T_max  .9805
_exptl_absorpt_correction_T_min  .9330
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
(North et al., 1968)
Number of psi-scan sets used was 1.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          .53
_exptl_crystal_size_mid          .46
_exptl_crystal_size_min          .15
_refine_diff_density_max         .573
_refine_diff_density_min         -.299
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         8018
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          .2033
_refine_ls_R_factor_gt           .0808
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0680P)²+2.5027P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .2063
_reflns_number_gt                3475
_reflns_number_total             8018
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bj1002.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (6 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (6 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        4601.6(14)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2011484
_cod_database_fobs_code          2011484
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
S .06312(7) 1.01239(14) .28128(8) .0631(4) Uani d . 1 . . S
N .1047(2) .8889(4) .2911(2) .0618(13) Uani d . 1 . . N
O1 .39555(18) .5743(3) .2113(2) .0648(10) Uani d . 1 . . O
O2 .48751(18) .5042(4) .1425(2) .0755(11) Uani d . 1 . . O
O3 .46299(17) .2476(4) .0829(2) .0646(10) Uani d . 1 . . O
O4 .34067(19) .1042(4) .0492(2) .0877(13) Uani d . 1 . . O
O5 .2661(2) .3100(4) .1235(2) .0834(13) Uani d . 1 . . O
O6 .24194(16) .5956(3) .09681(18) .0559(10) Uani d . 1 . . O
O7 .1247(2) .7687(4) .1230(2) .0909(14) Uani d . 1 . . O
O8 .17782(19) .6421(4) .3443(2) .0727(11) Uani d . 1 . . O
O9 .26539(15) .4886(3) .30399(18) .0538(9) Uani d . 1 . . O
O10 .10127(18) 1.1159(3) .2836(2) .0773(12) Uani d . 1 . . O
O11 .03513(18) 1.0051(4) .3343(2) .0820(12) Uani d . 1 . . O
C1 .3124(2) .4086(5) .3081(3) .0455(13) Uani d . 1 . . C
C2 .2992(3) .2865(5) .2844(3) .0528(14) Uani d . 1 . . C
C3 .3490(3) .2108(5) .2945(3) .0672(17) Uani d . 1 . . C
H3 .3417 .1289 .2807 .081 Uiso calc R 1 . . H
C4 .4087(3) .2526(5) .3242(3) .0639(16) Uani d . 1 . . C
H4 .4414 .1990 .3318 .077 Uiso calc R 1 . . H
C5 .4201(3) .3744(6) .3426(3) .0593(15) Uani d . 1 . . C
H5 .4605 .4033 .3612 .071 Uiso calc R 1 . . H
C6 .3719(3) .4551(5) .3339(3) .0500(14) Uani d . 1 . . C
C7 .3848(2) .5888(5) .3541(3) .0557(15) Uani d . 1 . . C
H7A .4293 .6005 .3755 .067 Uiso calc R 1 . . H
H7B .3700 .6075 .3929 .067 Uiso calc R 1 . . H
C8 .3568(2) .6808(5) .2917(3) .0479(13) Uani d . 1 . . C
C9 .3243(2) .7793(5) .3017(3) .0610(16) Uani d . 1 . . C
H9 .3179 .7854 .3457 .073 Uiso calc R 1 . . H
C10 .3012(3) .8688(5) .2482(4) .0765(19) Uani d . 1 . . C
H10 .2807 .9363 .2565 .092 Uiso calc R 1 . . H
C11 .3090(3) .8565(5) .1820(4) .0728(18) Uani d . 1 . . C
H11 .2935 .9169 .1458 .087 Uiso calc R 1 . . H
C12 .3391(3) .7571(5) .1678(3) .0606(16) Uani d . 1 . . C
C13 .3646(2) .6734(5) .2255(3) .0513(14) Uani d . 1 . . C
C14 .4586(4) .5933(7) .2343(4) .1101(19) Uani d . 1 . . C
H14A .4774 .6024 .2882 .132 Uiso calc R 1 . . H
H14B .4659 .6679 .2121 .132 Uiso calc R 1 . . H
C15 .4880(4) .4848(7) .2109(4) .1101(19) Uani d . 1 . . C
H15A .5303 .4741 .2467 .132 Uiso calc R 1 . . H
H15B .4652 .4106 .2105 .132 Uiso calc R 1 . . H
C16 .5258(3) .4257(6) .1227(4) .0790(19) Uani d . 1 . . C
H16A .5498 .3756 .1655 .095 Uiso calc R 1 . . H
H16B .5546 .4745 .1097 .095 Uiso calc R 1 . . H
C17 .4902(3) .3445(6) .0586(4) .0774(19) Uani d . 1 . . C
H17A .4582 .3915 .0204 .093 Uiso calc R 1 . . H
H17B .5176 .3114 .0369 .093 Uiso calc R 1 . . H
C18 .4307(3) .1649(6) .0246(3) .0763(18) Uani d . 1 . . C
H18A .4595 .1248 .0076 .092 Uiso calc R 1 . . H
H18B .4008 .2092 -.0173 .092 Uiso calc R 1 . . H
C19 .3983(3) .0714(6) .0517(4) .085(2) Uani d . 1 . . C
H19A .3936 -.0022 .0221 .103 Uiso calc R 1 . . H
H19B .4247 .0511 .1029 .103 Uiso calc R 1 . . H
C20 .3421(3) .1963(6) .0984(5) .093(2) Uani d . 1 . . C
H20A .3551 .2732 .0843 .112 Uiso calc R 1 . . H
H20B .3701 .1758 .1490 .112 Uiso calc R 1 . . H
C21 .2740(3) .2048(6) .0923(4) .102(2) Uani d . 1 . . C
H21A .2457 .2022 .0401 .123 Uiso calc R 1 . . H
H21B .2651 .1356 .1176 .123 Uiso calc R 1 . . H
C22 .2051(3) .3291(5) .1174(3) .0589(15) Uani d . 1 . . C
C23 .1906(2) .3022(5) .1779(3) .0499(14) Uani d . 1 . . C
C24 .2345(2) .2380(5) .2476(3) .0618(15) Uani d . 1 . . C
H24A .2161 .2398 .2842 .074 Uiso calc R 1 . . H
H24B .2371 .1529 .2350 .074 Uiso calc R 1 . . H
C25 .1310(3) .3300(5) .1703(3) .0615(15) Uani d . 1 . . C
H25 .1193 .3142 .2098 .074 Uiso calc R 1 . . H
C26 .0893(3) .3801(6) .1063(4) .0763(18) Uani d . 1 . . C
H26 .0495 .3980 .1025 .092 Uiso calc R 1 . . H
C27 .1054(3) .4044(5) .0473(4) .0734(18) Uani d . 1 . . C
H27 .0760 .4373 .0036 .088 Uiso calc R 1 . . H
C28 .1646(3) .3809(5) .0515(3) .0594(15) Uani d . 1 . . C
C29 .1802(3) .4094(6) -.0151(3) .084(2) Uani d . 1 . . C
H29A .1803 .3320 -.0395 .101 Uiso calc R 1 . . H
H29B .1461 .4568 -.0497 .101 Uiso calc R 1 . . H
C30 .2382(3) .4748(5) -.0072(3) .0554(14) Uani d . 1 . . C
C31 .2661(3) .4443(5) -.0557(3) .0737(18) Uani d . 1 . . C
H31 .2496 .3809 -.0897 .088 Uiso calc R 1 . . H
C32 .3173(3) .5052(7) -.0547(4) .084(2) Uani d . 1 . . C
H32 .3350 .4835 -.0880 .101 Uiso calc R 1 . . H
C33 .3422(3) .5979(6) -.0047(3) .0752(19) Uani d . 1 . . C
H33 .3774 .6380 -.0037 .090 Uiso calc R 1 . . H
C34 .3160(3) .6333(5) .0444(3) .0586(15) Uani d . 1 . . C
C35 .3448(3) .7435(6) .0940(3) .083(2) Uani d . 1 . . C
H35A .3886 .7436 .1039 .100 Uiso calc R 1 . . H
H35B .3272 .8165 .0649 .100 Uiso calc R 1 . . H
C36 .2646(2) .5691(5) .0431(3) .0489(13) Uani d . 1 . . C
C37 .1909(3) .6767(5) .0756(3) .0621(16) Uani d . 1 . . C
H37A .1573 .6473 .0310 .075 Uiso calc R 1 . . H
H37B .2028 .7577 .0657 .075 Uiso calc R 1 . . H
C38 .1715(3) .6804(5) .1407(3) .0602(15) Uani d . 1 . . C
H38A .1561 .6010 .1477 .072 Uiso calc R 1 . . H
H38B .2062 .7025 .1863 .072 Uiso calc R 1 . . H
C39 .0975(3) .7772(7) .1763(4) .090(2) Uani d . 1 . . C
H39A .0977 .6972 .1980 .108 Uiso calc R 1 . . H
H39B .0549 .8039 .1517 .108 Uiso calc R 1 . . H
C40 .1336(3) .8685(5) .2384(3) .0686(17) Uani d . 1 . . C
H40A .1753 .8378 .2653 .082 Uiso calc R 1 . . H
H40B .1367 .9460 .2158 .082 Uiso calc R 1 . . H
C41 .0963(3) .7844(5) .3328(3) .0729(18) Uani d . 1 . . C
H41A .0713 .7232 .2978 .087 Uiso calc R 1 . . H
H41B .0738 .8109 .3626 .087 Uiso calc R 1 . . H
C42 .1561(3) .7274(6) .3832(3) .0767(18) Uani d . 1 . . C
H42A .1869 .7910 .4044 .092 Uiso calc R 1 . . H
H42B .1503 .6861 .4241 .092 Uiso calc R 1 . . H
C43 .2265(3) .5706(6) .3920(3) .0746(18) Uani d . 1 . . C
H43A .2177 .5455 .4345 .090 Uiso calc R 1 . . H
H43B .2641 .6192 .4106 .090 Uiso calc R 1 . . H
C44 .2364(3) .4613(5) .3542(3) .0663(17) Uani d . 1 . . C
H44A .2620 .4036 .3915 .080 Uiso calc R 1 . . H
H44B .1969 .4224 .3265 .080 Uiso calc R 1 . . H
C45 .0055(2) 1.0045(5) .1908(3) .0551(14) Uani d . 1 . . C
C46 .0086(3) 1.0763(5) .1344(4) .0626(16) Uani d . 1 . . C
H46 .0401 1.1338 .1454 .075 Uiso calc R 1 . . H
C47 -.0339(3) 1.0645(5) .0620(4) .0671(16) Uani d . 1 . . C
H47 -.0317 1.1157 .0250 .080 Uiso calc R 1 . . H
C48 -.0799(3) .9768(6) .0439(4) .0685(17) Uani d . 1 . . C
C49 -.0833(3) .9061(6) .1011(4) .0803(19) Uani d . 1 . . C
H49 -.1148 .8486 .0902 .096 Uiso calc R 1 . . H
C50 -.0411(3) .9188(6) .1737(4) .0741(18) Uani d . 1 . . C
H50 -.0440 .8697 .2112 .089 Uiso calc R 1 . . H
C51 -.1257(3) .9606(6) -.0359(4) .097(2) Uani d . 1 . . C
H51A -.1177 1.0206 -.0671 .145 Uiso calc R 1 . . H
H51B -.1669 .9710 -.0384 .145 Uiso calc R 1 . . H
H51C -.1214 .8800 -.0529 .145 Uiso calc R 1 . . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S .1246 .1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O11 S O10 118.9(3) y
O11 S N 107.2(2) y
O10 S N 108.0(2) y
O11 S C45 109.3(3) y
O10 S C45 107.2(3) y
N S C45 105.5(3) y
C40 N C41 118.6(4) y
C40 N S 118.0(4) y
C41 N S 120.3(4) y
C14 O1 C13 113.4(5) ?
C15 O2 C16 115.0(5) ?
C17 O3 C18 112.4(4) ?
C20 O4 C19 114.2(5) ?
C21 O5 C22 114.1(5) ?
C36 O6 C37 116.6(4) ?
C38 O7 C39 113.8(4) ?
C43 O8 C42 112.8(4) ?
C1 O9 C44 114.5(4) ?
C6 C1 O9 117.3(5) ?
C6 C1 C2 121.8(5) ?
O9 C1 C2 120.8(5) ?
C3 C2 C1 117.2(5) ?
C3 C2 C24 120.0(5) ?
C1 C2 C24 122.8(5) ?
C4 C3 C2 122.1(5) ?
C3 C4 C5 119.5(5) ?
C4 C5 C6 121.0(5) ?
C1 C6 C5 118.1(5) ?
C1 C6 C7 121.2(5) ?
C5 C6 C7 120.7(5) ?
C6 C7 C8 117.0(4) ?
C13 C8 C9 117.8(5) ?
C13 C8 C7 122.5(5) ?
C9 C8 C7 119.7(5) ?
C10 C9 C8 121.6(6) ?
C9 C10 C11 118.7(6) ?
C10 C11 C12 122.2(6) ?
C11 C12 C13 116.5(5) ?
C11 C12 C35 121.1(6) ?
C13 C12 C35 122.4(6) ?
C8 C13 C12 123.0(5) ?
C8 C13 O1 120.5(5) ?
C12 C13 O1 116.4(5) ?
O1 C14 C15 109.9(7) ?
O2 C15 C14 110.3(6) ?
O2 C16 C17 112.6(5) ?
O3 C17 C16 110.2(5) ?
O3 C18 C19 110.0(5) ?
O4 C19 C18 116.3(6) ?
O4 C20 C21 104.4(5) ?
O5 C21 C20 109.7(6) ?
C28 C22 C23 124.4(5) ?
C28 C22 O5 116.4(5) ?
C23 C22 O5 119.0(5) ?
C22 C23 C25 116.4(5) ?
C22 C23 C24 123.5(5) ?
C25 C23 C24 120.0(5) ?
C2 C24 C23 118.0(4) ?
C26 C25 C23 121.3(5) ?
C25 C26 C27 120.5(6) ?
C26 C27 C28 121.3(6) ?
C22 C28 C27 116.1(5) ?
C22 C28 C29 124.5(6) ?
C27 C28 C29 119.4(6) ?
C30 C29 C28 122.2(5) ?
C36 C30 C31 117.3(5) ?
C36 C30 C29 124.3(5) ?
C31 C30 C29 118.3(5) ?
C32 C31 C30 121.6(6) ?
C33 C32 C31 119.8(6) ?
C32 C33 C34 121.2(6) ?
C33 C34 C36 118.0(6) ?
C33 C34 C35 116.8(6) ?
C36 C34 C35 125.1(5) ?
C12 C35 C34 119.9(5) ?
O6 C36 C30 119.4(5) ?
O6 C36 C34 118.4(5) ?
C30 C36 C34 122.1(5) ?
O6 C37 C38 106.0(4) ?
O7 C38 C37 106.5(4) ?
O7 C39 C40 110.3(5) ?
N C40 C39 112.7(5) ?
N C41 C42 113.0(5) ?
O8 C42 C41 111.6(5) ?
O8 C43 C44 111.9(5) ?
O9 C44 C43 112.8(5) ?
C46 C45 C50 118.9(5) ?
C46 C45 S 120.7(5) ?
C50 C45 S 120.1(5) ?
C47 C46 C45 121.2(5) ?
C46 C47 C48 120.4(6) ?
C47 C48 C49 118.0(6) ?
C47 C48 C51 120.7(6) ?
C49 C48 C51 121.2(6) ?
C50 C49 C48 121.5(6) ?
C49 C50 C45 119.9(6) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S O11 . 1.432(4) y
S O10 . 1.434(4) y
S N . 1.632(4) y
S C45 . 1.751(6) y
N C40 . 1.459(6) y
N C41 . 1.459(6) y
O1 C14 . 1.386(8) ?
O1 C13 . 1.392(6) ?
O2 C15 . 1.346(7) ?
O2 C16 . 1.404(6) ?
O3 C17 . 1.412(6) ?
O3 C18 . 1.414(6) ?
O4 C20 . 1.381(7) ?
O4 C19 . 1.387(6) ?
O5 C21 . 1.347(7) ?
O5 C22 . 1.408(6) ?
O6 C36 . 1.381(5) ?
O6 C37 . 1.416(6) ?
O7 C38 . 1.401(6) ?
O7 C39 . 1.421(6) ?
O8 C43 . 1.395(6) ?
O8 C42 . 1.418(6) ?
O9 C1 . 1.387(5) ?
O9 C44 . 1.428(5) ?
C1 C6 . 1.386(7) ?
C1 C2 . 1.404(7) ?
C2 C3 . 1.383(7) ?
C2 C24 . 1.500(7) ?
C3 C4 . 1.371(7) ?
C4 C5 . 1.376(7) ?
C5 C6 . 1.392(7) ?
C6 C7 . 1.512(7) ?
C7 C8 . 1.512(7) ?
C8 C13 . 1.377(6) ?
C8 C9 . 1.377(7) ?
C9 C10 . 1.374(8) ?
C10 C11 . 1.379(8) ?
C11 C12 . 1.383(8) ?
C12 C13 . 1.387(7) ?
C12 C35 . 1.505(7) ?
C14 C15 . 1.530(8) ?
C16 C17 . 1.491(8) ?
C18 C19 . 1.490(8) ?
C20 C21 . 1.562(8) ?
C22 C28 . 1.382(7) ?
C22 C23 . 1.382(7) ?
C23 C25 . 1.385(7) ?
C23 C24 . 1.515(7) ?
C25 C26 . 1.360(8) ?
C26 C27 . 1.372(8) ?
C27 C28 . 1.387(7) ?
C28 C29 . 1.517(7) ?
C29 C30 . 1.493(7) ?
C30 C36 . 1.387(7) ?
C30 C31 . 1.389(7) ?
C31 C32 . 1.372(8) ?
C32 C33 . 1.366(8) ?
C33 C34 . 1.384(7) ?
C34 C36 . 1.391(7) ?
C34 C35 . 1.524(8) ?
C37 C38 . 1.510(6) ?
C39 C40 . 1.539(8) ?
C41 C42 . 1.497(8) ?
C43 C44 . 1.470(7) ?
C45 C46 . 1.375(7) ?
C45 C50 . 1.378(7) ?
C46 C47 . 1.374(7) ?
C47 C48 . 1.383(7) ?
C48 C49 . 1.384(8) ?
C48 C51 . 1.511(8) ?
C49 C50 . 1.377(8) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C20 H20A O3 . .97 2.57 3.033(7) 109.5
C40 H40B O10 . .97 2.60 3.032(7) 107.2
C41 H41B O11 . .97 2.29 2.814(7) 113.1
C46 H46 O10 . .93 2.51 2.894(7) 105.2
C51 H51A O7 3_575 .96 2.52 3.413(8) 154.1
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
O11 S N C40 174.4(4)
O10 S N C40 -56.4(5)
C45 S N C40 58.0(5)
O11 S N C41 14.9(5)
O10 S N C41 144.1(4)
C45 S N C41 -101.5(5)
C44 O9 C1 C6 -113.8(5)
C44 O9 C1 C2 68.2(6)
C6 C1 C2 C3 5.9(7)
O9 C1 C2 C3 -176.2(4)
C6 C1 C2 C24 -172.3(5)
O9 C1 C2 C24 5.5(7)
C1 C2 C3 C4 -1.9(8)
C24 C2 C3 C4 176.4(5)
C2 C3 C4 C5 -2.0(9)
C3 C4 C5 C6 2.2(8)
O9 C1 C6 C5 176.2(4)
C2 C1 C6 C5 -5.9(7)
O9 C1 C6 C7 -2.2(7)
C2 C1 C6 C7 175.7(5)
C4 C5 C6 C1 1.7(7)
C4 C5 C6 C7 -179.9(5)
C1 C6 C7 C8 -63.5(6)
C5 C6 C7 C8 118.1(5)
C6 C7 C8 C13 -52.5(7)
C6 C7 C8 C9 130.4(5)
C13 C8 C9 C10 -1.1(8)
C7 C8 C9 C10 176.2(5)
C8 C9 C10 C11 2.4(9)
C9 C10 C11 C12 .1(9)
C10 C11 C12 C13 -3.8(8)
C10 C11 C12 C35 177.6(5)
C9 C8 C13 C12 -2.8(8)
C7 C8 C13 C12 179.9(5)
C9 C8 C13 O1 -178.2(4)
C7 C8 C13 O1 4.5(7)
C11 C12 C13 C8 5.2(8)
C35 C12 C13 C8 -176.2(5)
C11 C12 C13 O1 -179.3(5)
C35 C12 C13 O1 -.7(7)
C14 O1 C13 C8 -90.7(6)
C14 O1 C13 C12 93.6(6)
C13 O1 C14 C15 -175.3(5)
C16 O2 C15 C14 165.6(6)
O1 C14 C15 O2 89.8(7)
C15 O2 C16 C17 115.2(7)
C18 O3 C17 C16 -177.6(5)
O2 C16 C17 O3 -77.1(6)
C17 O3 C18 C19 -174.9(5)
C20 O4 C19 C18 -67.7(7)
O3 C18 C19 O4 84.5(7)
C19 O4 C20 C21 -173.2(5)
C22 O5 C21 C20 177.0(5)
O4 C20 C21 O5 -165.2(6)
C21 O5 C22 C28 -84.2(7)
C21 O5 C22 C23 99.5(6)
C28 C22 C23 C25 .0(8)
O5 C22 C23 C25 176.1(5)
C28 C22 C23 C24 176.0(5)
O5 C22 C23 C24 -8.0(8)
C3 C2 C24 C23 -122.3(6)
C1 C2 C24 C23 56.0(7)
C22 C23 C24 C2 50.0(7)
C25 C23 C24 C2 -134.2(5)
C22 C23 C25 C26 .6(8)
C24 C23 C25 C26 -175.5(5)
C23 C25 C26 C27 .0(9)
C25 C26 C27 C28 -1.2(9)
C23 C22 C28 C27 -1.1(8)
O5 C22 C28 C27 -177.3(5)
C23 C22 C28 C29 -179.4(5)
O5 C22 C28 C29 4.4(8)
C26 C27 C28 C22 1.7(8)
C26 C27 C28 C29 -179.9(6)
C22 C28 C29 C30 -47.8(9)
C27 C28 C29 C30 133.9(6)
C28 C29 C30 C36 -36.9(9)
C28 C29 C30 C31 146.7(6)
C36 C30 C31 C32 -.6(9)
C29 C30 C31 C32 176.2(6)
C30 C31 C32 C33 .4(10)
C31 C32 C33 C34 -1.2(10)
C32 C33 C34 C36 2.0(9)
C32 C33 C34 C35 -175.8(6)
C11 C12 C35 C34 -118.5(6)
C13 C12 C35 C34 63.0(8)
C33 C34 C35 C12 -154.4(6)
C36 C34 C35 C12 28.0(9)
C37 O6 C36 C30 -86.1(6)
C37 O6 C36 C34 98.0(5)
C31 C30 C36 O6 -174.3(5)
C29 C30 C36 O6 9.2(8)
C31 C30 C36 C34 1.5(8)
C29 C30 C36 C34 -175.0(5)
C33 C34 C36 O6 173.6(5)
C35 C34 C36 O6 -8.8(8)
C33 C34 C36 C30 -2.2(8)
C35 C34 C36 C30 175.4(5)
C36 O6 C37 C38 174.5(4)
C39 O7 C38 C37 175.3(5)
O6 C37 C38 O7 174.8(4)
C38 O7 C39 C40 88.5(6)
C41 N C40 C39 59.8(7)
S N C40 C39 -100.1(5)
O7 C39 C40 N 175.0(5)
C40 N C41 C42 62.9(7)
S N C41 C42 -137.7(4)
C43 O8 C42 C41 -168.3(5)
N C41 C42 O8 -84.3(6)
C42 O8 C43 C44 163.4(5)
C1 O9 C44 C43 136.0(5)
O8 C43 C44 O9 74.5(6)
O11 S C45 C46 140.5(4)
O10 S C45 C46 10.4(5)
N S C45 C46 -104.6(5)
O11 S C45 C50 -44.9(5)
O10 S C45 C50 -175.0(4)
N S C45 C50 70.0(5)
C50 C45 C46 C47 .5(8)
S C45 C46 C47 175.2(4)
C45 C46 C47 C48 -2.1(9)
C46 C47 C48 C49 2.9(8)
C46 C47 C48 C51 -178.1(6)
C47 C48 C49 C50 -2.2(9)
C51 C48 C49 C50 178.8(6)
C48 C49 C50 C45 .7(9)
C46 C45 C50 C49 .2(9)
S C45 C50 C49 -174.5(5)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21135503
